Adsorption of Alkanethiols in Gold NanoparticleSurfaces

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1

Dear LAMMPS users,

I am beginner to LAMMPS and I want to build an alkanethiol self-assembled monolayer on gold nanoparticles surfaces and I need some help to do it. I start with a truncated octahedron gold nanoparticle (314 Au atoms) and use the packmol software to build a sphere of 1-octanethiols close to nanoparticle surface. How can I do these 1-octanethiols adsorb on the nanoparticle surface? Can you provide some script pieces to perform this task?

Thanks very much.

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The next step is to put those lists of atoms into a data file,
which is what LAMMPS uses for input. "Adsorption" in the atomic
context is simply bringing the molecule close to the surface and seeing
if they stick. You'll have to run dynamics in various scenarios (temperature,
intiial velocity so they come together, etc) to see if if does
what you want.

Steve